2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide

C26H14Cl6F5N3O3 — CID 140859450

About 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide (PubChem CID 140859450) has the molecular formula C26H14Cl6F5N3O3 and a molecular weight of 724.12 g/mol. Its IUPAC name is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide
• PubChem CID: 140859450
• Molecular Formula: C26H14Cl6F5N3O3
• Molecular Weight: 724.12 g/mol
• Exact Mass: 720.91
• IUPAC Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide
• SMILES: Cc1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)cc(C(=O)Nc2cc(NC(=O)C(F)(F)F)c(F)cc2F)c1Cl
• InChI: InChI=1S/C26H14Cl6F5N3O3/c1-8-2-10(38-23(42)19-18(25(19,31)32)9-3-12(27)21(30)13(28)4-9)5-11(20(8)29)22(41)39-16-7-17(15(34)6-14(16)33)40-24(43)26(35,36)37/h2-7,18-19H,1H3,(H,38,42)(H,39,41)(H,40,43)/t18-,19+/m0/s1
• InChIKey: MJJJNYDJNQTODG-RBUKOAKNSA-N
• XLogP: 9.17
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.12
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide?

The IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide (CID 140859450) is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide.

What is the SMILES notation for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide?

The canonical SMILES for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide is Cc1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)cc(C(=O)Nc2cc(NC(=O)C(F)(F)F)c(F)cc2F)c1Cl.

What is the InChIKey of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide?

The InChIKey is MJJJNYDJNQTODG-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H14Cl6F5N3O3/c1-8-2-10(38-23(42)19-18(25(19,31)32)9-3-12(27)21(30)13(28)4-9)5-11(20(8)29)22(41)39-16-7-17(15(34)6-14(16)33)40-24(43)26(35,36)37/h2-7,18-19H,1H3,(H,38,42)(H,39,41)(H,40,43)/t18-,19+/m0/s1.

What are the key properties of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide?

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide has a molecular weight of 724.12 g/mol, XLogP of 9.17, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide is sourced from PubChem (CID 140859450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).